2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-4-yl]propanoic acid

C19H18O5S — CID 91430647

IUPAC2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-4-yl]propanoic acid
SMILESCOc1cc(-c2oc3cccc(C(C)C(=O)O)c3c2SC)ccc1O
InChIInChI=1S/C19H18O5S/c1-10(19(21)22)12-5-4-6-14-16(12)18(25-3)17(24-14)11-7-8-13(20)15(9-11)23-2/h4-10,20H,1-3H3,(H,21,22)
InChIKeyJUCPXMKTEROVEO-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.72
Rot. Bonds5

About 2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-4-yl]propanoic acid

2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-4-yl]propanoic acid (PubChem CID 91430647) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-4-yl]propanoic acid
PubChem CID91430647
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Name2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-4-yl]propanoic acid
SMILESCOc1cc(-c2oc3cccc(C(C)C(=O)O)c3c2SC)ccc1O
InChIInChI=1S/C19H18O5S/c1-10(19(21)22)12-5-4-6-14-16(12)18(25-3)17(24-14)11-7-8-13(20)15(9-11)23-2/h4-10,20H,1-3H3,(H,21,22)
InChIKeyJUCPXMKTEROVEO-UHFFFAOYSA-N
XLogP4.72
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide
CID 24947585
methyl 2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetate
CID 24946848
2-methoxy-4-[5-(2-methoxyethyl)-3-methylsulfanyl-1-benzofuran-2-yl]phenol
CID 24946152
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 100995351
2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117394352
2-(2-fluoro-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117305117
(E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 155202302
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336
3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethylchromen-4-one
CID 56946608
3,5,7,8-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 15907673
2-[2-(4-hydroxy-3-methoxyphenyl)-6-methyl-4-oxo-5H-furo[3,2-c]pyridin-3-yl]acetic acid
CID 127252915
2-(4-hydroxy-3-methoxyphenyl)-6-phenylpyran-4-one
CID 10880922

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-4-yl]propanoic acid?
The IUPAC name of 2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-4-yl]propanoic acid (CID 91430647) is 2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-4-yl]propanoic acid.
What is the SMILES notation for 2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-4-yl]propanoic acid?
The canonical SMILES for 2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-4-yl]propanoic acid is COc1cc(-c2oc3cccc(C(C)C(=O)O)c3c2SC)ccc1O.
What is the InChIKey of 2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-4-yl]propanoic acid?
The InChIKey is JUCPXMKTEROVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5S/c1-10(19(21)22)12-5-4-6-14-16(12)18(25-3)17(24-14)11-7-8-13(20)15(9-11)23-2/h4-10,20H,1-3H3,(H,21,22).
What are the key properties of 2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-4-yl]propanoic acid?
2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-4-yl]propanoic acid has a molecular weight of 358.42 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-4-yl]propanoic acid is sourced from PubChem (CID 91430647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).